2-N-[(2,3-difluoro-4-methoxyphenyl)methyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine

C23H23F2N7O2 — CID 166164028

IUPAC2-N-[(2,3-difluoro-4-methoxyphenyl)methyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(CNc2nc(N)nc(-c3ccc4cnn(C5CCCCO5)c4c3)n2)c(F)c1F
InChIInChI=1S/C23H23F2N7O2/c1-33-17-8-7-15(19(24)20(17)25)11-27-23-30-21(29-22(26)31-23)13-5-6-14-12-28-32(16(14)10-13)18-4-2-3-9-34-18/h5-8,10,12,18H,2-4,9,11H2,1H3,(H3,26,27,29,30,31)
InChIKeyITCVNHQYKBDLRC-UHFFFAOYSA-N
MW467.48 g/mol
LogP4.07
Rot. Bonds6

About 2-N-[(2,3-difluoro-4-methoxyphenyl)methyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine

2-N-[(2,3-difluoro-4-methoxyphenyl)methyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 166164028) has the molecular formula C23H23F2N7O2 and a molecular weight of 467.48 g/mol. Its IUPAC name is 2-N-[(2,3-difluoro-4-methoxyphenyl)methyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2,3-difluoro-4-methoxyphenyl)methyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine
PubChem CID166164028
Molecular FormulaC23H23F2N7O2
Molecular Weight467.48 g/mol
Exact Mass467.19
IUPAC Name2-N-[(2,3-difluoro-4-methoxyphenyl)methyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(CNc2nc(N)nc(-c3ccc4cnn(C5CCCCO5)c4c3)n2)c(F)c1F
InChIInChI=1S/C23H23F2N7O2/c1-33-17-8-7-15(19(24)20(17)25)11-27-23-30-21(29-22(26)31-23)13-5-6-14-12-28-32(16(14)10-13)18-4-2-3-9-34-18/h5-8,10,12,18H,2-4,9,11H2,1H3,(H3,26,27,29,30,31)
InChIKeyITCVNHQYKBDLRC-UHFFFAOYSA-N
XLogP4.07
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(2,3-difluoro-4-methoxyphenyl)methyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(2,3-difluoro-4-methoxyphenyl)methyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine (CID 166164028) is 2-N-[(2,3-difluoro-4-methoxyphenyl)methyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(2,3-difluoro-4-methoxyphenyl)methyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(2,3-difluoro-4-methoxyphenyl)methyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine is COc1ccc(CNc2nc(N)nc(-c3ccc4cnn(C5CCCCO5)c4c3)n2)c(F)c1F.
What is the InChIKey of 2-N-[(2,3-difluoro-4-methoxyphenyl)methyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is ITCVNHQYKBDLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O2/c1-33-17-8-7-15(19(24)20(17)25)11-27-23-30-21(29-22(26)31-23)13-5-6-14-12-28-32(16(14)10-13)18-4-2-3-9-34-18/h5-8,10,12,18H,2-4,9,11H2,1H3,(H3,26,27,29,30,31).
What are the key properties of 2-N-[(2,3-difluoro-4-methoxyphenyl)methyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine?
2-N-[(2,3-difluoro-4-methoxyphenyl)methyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 467.48 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2,3-difluoro-4-methoxyphenyl)methyl]-6-[1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 166164028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).